REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3iu3_1_C DATA FIRST_RESID 1 DATA SEQUENCE QLQQSGTVLA RPGASVKMSc KASGYSFTRY WMHWIKQRPG QGLEWIGAIY DATA SEQUENCE PGNSDTSYNQ KFEGKAKLTA VTSASTAYME LSSLTHEDSA VYYcSRDYGY DATA SEQUENCE YFDFWGQGTT LTVSSASTKG PSVFPLAPSS KSTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS LGTQTYIcNV DATA SEQUENCE NHKPSNTKVD KRVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.981 176.000 -0.032 0.000 1.003 1 Q CA 0.000 55.747 55.803 -0.094 0.000 1.022 1 Q CB 0.000 28.569 28.738 -0.282 0.000 1.108 2 L N 2.603 123.822 121.223 -0.008 0.000 2.345 2 L HA 0.449 4.789 4.340 -0.000 0.000 0.274 2 L C -0.766 176.105 176.870 0.002 0.000 0.999 2 L CA -0.016 54.827 54.840 0.003 0.000 0.849 2 L CB 1.727 43.803 42.059 0.028 0.000 1.220 2 L HN 0.072 nan 8.230 nan 0.000 0.422 3 Q N 2.911 122.690 119.800 -0.034 0.000 2.425 3 Q HA 0.420 4.760 4.340 -0.000 0.000 0.254 3 Q C -0.976 175.004 176.000 -0.033 0.000 1.032 3 Q CA -0.218 55.569 55.803 -0.028 0.000 0.798 3 Q CB 1.066 29.778 28.738 -0.044 0.000 1.210 3 Q HN 0.495 nan 8.270 nan 0.000 0.491 4 Q N 0.911 120.709 119.800 -0.002 0.000 2.260 4 Q HA 0.471 4.811 4.340 -0.000 0.000 0.238 4 Q C -0.144 175.864 176.000 0.014 0.000 0.948 4 Q CA -0.538 55.274 55.803 0.015 0.000 0.895 4 Q CB 1.197 29.961 28.738 0.044 0.000 1.218 4 Q HN 0.776 nan 8.270 nan 0.000 0.470 5 S N -0.031 115.684 115.700 0.024 0.000 2.600 5 S HA 0.431 4.901 4.470 -0.000 0.000 0.265 5 S C 0.471 175.083 174.600 0.020 0.000 1.325 5 S CA -0.646 57.563 58.200 0.016 0.000 1.002 5 S CB 0.806 64.017 63.200 0.019 0.000 0.921 5 S HN 0.704 nan 8.310 nan 0.000 0.554 6 G N 0.270 109.076 108.800 0.010 0.000 2.651 6 G HA2 0.412 4.372 3.960 -0.000 0.000 0.260 6 G HA3 0.412 4.372 3.960 -0.000 0.000 0.260 6 G C -0.211 174.694 174.900 0.008 0.000 1.216 6 G CA -0.760 44.343 45.100 0.005 0.000 0.913 6 G HN 0.785 nan 8.290 nan 0.000 0.535 7 T N 0.141 114.694 114.554 -0.001 0.000 2.866 7 T HA 0.245 4.595 4.350 -0.000 0.000 0.293 7 T C 0.475 175.178 174.700 0.004 0.000 1.005 7 T CA 0.104 62.203 62.100 -0.002 0.000 1.162 7 T CB 0.395 69.249 68.868 -0.024 0.000 0.968 7 T HN 0.350 nan 8.240 nan 0.000 0.530 8 V N 4.599 124.525 119.914 0.019 0.000 2.667 8 V HA 0.593 4.713 4.120 -0.000 0.000 0.308 8 V C -0.275 175.846 176.094 0.046 0.000 1.048 8 V CA -1.078 61.239 62.300 0.027 0.000 0.928 8 V CB 1.729 33.566 31.823 0.023 0.000 1.004 8 V HN 0.528 nan 8.190 nan 0.000 0.444 9 L N 2.677 123.937 121.223 0.063 0.000 2.354 9 L HA 0.972 5.312 4.340 -0.000 0.000 0.269 9 L C 0.053 176.992 176.870 0.116 0.000 1.005 9 L CA -0.250 54.659 54.840 0.116 0.000 0.819 9 L CB 1.749 43.896 42.059 0.146 0.000 1.311 9 L HN 0.978 nan 8.230 nan 0.000 0.423 10 A N 2.529 125.434 122.820 0.142 0.000 2.594 10 A HA 0.831 5.151 4.320 -0.000 0.000 0.295 10 A C -1.000 176.649 177.584 0.108 0.000 1.071 10 A CA -0.830 51.268 52.037 0.102 0.000 0.685 10 A CB 1.556 20.599 19.000 0.071 0.000 1.285 10 A HN 0.596 nan 8.150 nan 0.000 0.405 11 R N 0.601 121.144 120.500 0.072 0.000 2.532 11 R HA 0.510 4.850 4.340 -0.000 0.000 0.272 11 R C -2.661 173.668 176.300 0.049 0.000 1.032 11 R CA -1.797 54.334 56.100 0.052 0.000 1.089 11 R CB 0.209 30.527 30.300 0.030 0.000 1.098 11 R HN 0.369 nan 8.270 nan 0.000 0.526 12 P HA 0.043 nan 4.420 nan 0.000 0.266 12 P C 0.499 177.818 177.300 0.032 0.000 1.215 12 P CA 0.712 63.840 63.100 0.045 0.000 0.763 12 P CB 0.680 32.404 31.700 0.040 0.000 0.806 13 G N 2.007 110.826 108.800 0.033 0.000 2.278 13 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.210 13 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.210 13 G C 0.508 175.418 174.900 0.017 0.000 1.000 13 G CA 0.035 45.148 45.100 0.022 0.000 0.635 13 G HN 0.798 nan 8.290 nan 0.000 0.495 14 A N 0.111 122.943 122.820 0.019 0.000 2.262 14 A HA 0.825 5.145 4.320 -0.000 0.000 0.273 14 A C 0.755 178.342 177.584 0.005 0.000 1.202 14 A CA 1.135 53.179 52.037 0.012 0.000 0.811 14 A CB 0.435 19.446 19.000 0.018 0.000 1.159 14 A HN 1.090 nan 8.150 nan 0.000 0.505 15 S N -2.489 113.208 115.700 -0.004 0.000 2.638 15 S HA 0.686 5.156 4.470 -0.000 0.000 0.302 15 S C -1.142 173.445 174.600 -0.023 0.000 1.096 15 S CA -0.431 57.757 58.200 -0.019 0.000 0.953 15 S CB 1.698 64.882 63.200 -0.027 0.000 1.107 15 S HN 1.166 nan 8.310 nan 0.000 0.503 16 V N 1.675 121.561 119.914 -0.046 0.000 2.969 16 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 16 V C -1.662 174.386 176.094 -0.078 0.000 1.192 16 V CA -0.633 61.638 62.300 -0.049 0.000 0.962 16 V CB 2.203 34.001 31.823 -0.043 0.000 1.045 16 V HN 0.814 nan 8.190 nan 0.000 0.428 17 K N 6.737 127.108 120.400 -0.049 0.000 2.483 17 K HA 0.695 5.015 4.320 -0.000 0.000 0.256 17 K C -0.507 176.094 176.600 0.001 0.000 0.961 17 K CA -0.627 55.638 56.287 -0.037 0.000 0.873 17 K CB 1.373 33.871 32.500 -0.003 0.000 1.107 17 K HN 0.813 nan 8.250 nan 0.000 0.432 18 M N 0.817 120.389 119.600 -0.046 0.000 2.654 18 M HA 0.558 5.038 4.480 -0.000 0.000 0.310 18 M C -0.382 175.936 176.300 0.031 0.000 1.211 18 M CA -0.634 54.666 55.300 0.000 0.000 0.947 18 M CB 1.817 34.409 32.600 -0.014 0.000 1.647 18 M HN 0.456 nan 8.290 nan 0.000 0.481 19 S N 0.402 116.123 115.700 0.034 0.000 2.671 19 S HA 0.759 5.229 4.470 -0.000 0.000 0.299 19 S C -1.077 173.546 174.600 0.039 0.000 1.116 19 S CA -0.791 57.337 58.200 -0.120 0.000 0.912 19 S CB 1.943 64.924 63.200 -0.365 0.000 1.130 19 S HN 1.045 nan 8.310 nan 0.000 0.501 20 c N 2.656 121.224 118.600 -0.054 0.000 2.789 20 c HA 0.539 5.109 4.570 -0.000 0.000 0.324 20 c C -0.637 173.345 174.090 -0.180 0.000 1.042 20 c CA -0.618 55.672 56.329 -0.065 0.000 1.396 20 c CB -0.214 42.241 42.510 -0.092 0.000 1.870 20 c HN 0.917 nan 8.230 nan 0.000 0.470 21 K N 3.756 124.042 120.400 -0.190 0.000 2.316 21 K HA 0.551 4.871 4.320 -0.000 0.000 0.289 21 K C 0.281 176.742 176.600 -0.233 0.000 1.070 21 K CA 0.217 56.354 56.287 -0.250 0.000 0.928 21 K CB 1.236 33.622 32.500 -0.189 0.000 1.039 21 K HN 0.875 nan 8.250 nan 0.000 0.480 22 A N 2.826 125.428 122.820 -0.362 0.000 2.304 22 A HA 0.579 4.899 4.320 -0.000 0.000 0.301 22 A C -0.643 176.742 177.584 -0.330 0.000 1.132 22 A CA -0.409 51.456 52.037 -0.288 0.000 0.819 22 A CB 0.571 19.376 19.000 -0.324 0.000 1.094 22 A HN 0.755 nan 8.150 nan 0.000 0.492 23 S N -0.286 115.274 115.700 -0.234 0.000 2.570 23 S HA 0.599 5.069 4.470 -0.000 0.000 0.286 23 S C 0.011 174.551 174.600 -0.100 0.000 1.143 23 S CA 0.103 58.181 58.200 -0.204 0.000 0.921 23 S CB 0.811 63.927 63.200 -0.140 0.000 1.108 23 S HN 2.645 nan 8.310 nan 0.000 0.456 24 G N 0.896 109.635 108.800 -0.102 0.000 2.138 24 G HA2 0.085 4.045 3.960 -0.000 0.000 0.193 24 G HA3 0.085 4.045 3.960 -0.000 0.000 0.193 24 G C -0.403 174.563 174.900 0.111 0.000 0.998 24 G CA 0.630 45.725 45.100 -0.008 0.000 0.668 24 G HN 2.273 nan 8.290 nan 0.000 0.516 25 Y N -2.440 117.815 120.300 -0.075 0.000 2.814 25 Y HA 0.683 5.233 4.550 -0.000 0.000 0.348 25 Y C -0.209 175.729 175.900 0.063 0.000 1.245 25 Y CA -0.986 57.103 58.100 -0.020 0.000 1.086 25 Y CB 0.233 38.617 38.460 -0.125 0.000 1.373 25 Y HN 0.299 nan 8.280 nan 0.000 0.451 26 S N 2.490 118.329 115.700 0.232 0.000 2.423 26 S HA 0.110 4.580 4.470 -0.000 0.000 0.302 26 S C 0.374 175.076 174.600 0.170 0.000 1.143 26 S CA -0.520 57.764 58.200 0.141 0.000 1.080 26 S CB -0.262 63.045 63.200 0.177 0.000 1.081 26 S HN 0.617 nan 8.310 nan 0.000 0.522 27 F N 4.390 124.183 119.950 -0.263 0.000 2.161 27 F HA -0.171 4.356 4.527 0.000 0.000 0.300 27 F C 2.517 178.252 175.800 -0.108 0.000 1.089 27 F CA 1.932 59.786 58.000 -0.243 0.000 1.282 27 F CB -0.808 38.010 39.000 -0.303 0.000 1.010 27 F HN 0.611 nan 8.300 nan 0.000 0.485 28 T N -2.635 111.765 114.554 -0.257 0.000 3.085 28 T HA -0.050 4.300 4.350 -0.000 0.000 0.263 28 T C 1.926 176.272 174.700 -0.590 0.000 1.127 28 T CA 0.797 62.615 62.100 -0.471 0.000 1.103 28 T CB -0.283 68.443 68.868 -0.236 0.000 0.921 28 T HN 0.170 nan 8.240 nan 0.000 0.510 29 R N -0.526 119.794 120.500 -0.300 0.000 2.254 29 R HA 0.370 4.710 4.340 -0.000 0.000 0.195 29 R C -0.618 175.479 176.300 -0.338 0.000 0.957 29 R CA 0.133 56.077 56.100 -0.260 0.000 1.024 29 R CB 0.015 30.242 30.300 -0.122 0.000 0.952 29 R HN 0.519 nan 8.270 nan 0.000 0.484 30 Y N -2.035 118.120 120.300 -0.243 0.000 2.509 30 Y HA 0.342 4.892 4.550 -0.000 0.000 0.341 30 Y C -0.492 175.304 175.900 -0.173 0.000 1.038 30 Y CA -1.325 56.754 58.100 -0.035 0.000 1.089 30 Y CB 0.909 39.427 38.460 0.096 0.000 1.241 30 Y HN -0.114 nan 8.280 nan 0.000 0.468 31 W N 2.869 124.307 121.300 0.230 0.000 2.261 31 W HA 0.449 5.109 4.660 -0.000 0.000 0.323 31 W C -0.289 176.250 176.519 0.033 0.000 1.243 31 W CA -0.388 57.037 57.345 0.133 0.000 1.210 31 W CB 0.860 30.429 29.460 0.182 0.000 1.149 31 W HN 0.212 nan 8.180 nan 0.000 0.562 32 M N 3.861 123.556 119.600 0.158 0.000 2.085 32 M HA 0.309 4.789 4.480 -0.000 0.000 0.309 32 M C -1.432 174.823 176.300 -0.074 0.000 0.947 32 M CA -0.509 54.803 55.300 0.019 0.000 0.918 32 M CB 0.345 32.973 32.600 0.047 0.000 1.504 32 M HN 0.393 nan 8.290 nan 0.000 0.420 33 H N 2.500 121.437 119.070 -0.222 0.000 2.496 33 H HA 0.628 5.184 4.556 -0.000 0.000 0.342 33 H C -1.582 173.554 175.328 -0.320 0.000 1.170 33 H CA 0.504 56.463 56.048 -0.147 0.000 1.274 33 H CB 1.015 30.592 29.762 -0.309 0.000 1.538 33 H HN 0.703 nan 8.280 nan 0.000 0.542 34 W N 2.022 123.329 121.300 0.012 0.000 2.683 34 W HA 0.507 5.167 4.660 -0.000 0.000 0.329 34 W C -1.245 175.310 176.519 0.061 0.000 1.037 34 W CA -0.407 56.948 57.345 0.018 0.000 1.232 34 W CB 0.942 30.369 29.460 -0.054 0.000 1.390 34 W HN 0.276 nan 8.180 nan 0.000 0.465 35 I N 3.149 123.957 120.570 0.398 0.000 2.466 35 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 35 I C -0.126 176.189 176.117 0.329 0.000 1.026 35 I CA -1.130 60.414 61.300 0.407 0.000 1.078 35 I CB 1.702 40.038 38.000 0.560 0.000 1.249 35 I HN 0.200 nan 8.210 nan 0.000 0.429 36 K N 5.355 125.839 120.400 0.141 0.000 2.172 36 K HA 0.490 4.810 4.320 -0.000 0.000 0.276 36 K C -0.801 175.794 176.600 -0.009 0.000 1.013 36 K CA -0.503 55.694 56.287 -0.150 0.000 0.913 36 K CB 1.042 33.424 32.500 -0.198 0.000 1.055 36 K HN 0.699 nan 8.250 nan 0.000 0.461 37 Q N 4.408 124.144 119.800 -0.107 0.000 2.414 37 Q HA 0.215 4.555 4.340 -0.000 0.000 0.256 37 Q C -1.257 174.717 176.000 -0.044 0.000 0.974 37 Q CA -0.634 55.179 55.803 0.018 0.000 0.723 37 Q CB 1.072 29.907 28.738 0.161 0.000 1.281 37 Q HN 0.550 nan 8.270 nan 0.000 0.470 38 R N 3.123 123.614 120.500 -0.015 0.000 2.643 38 R HA 0.218 4.558 4.340 -0.000 0.000 0.270 38 R C -2.263 174.054 176.300 0.029 0.000 1.061 38 R CA -1.399 54.700 56.100 -0.003 0.000 1.107 38 R CB 0.222 30.533 30.300 0.018 0.000 0.999 38 R HN 0.409 nan 8.270 nan 0.000 0.460 39 P HA -0.049 nan 4.420 nan 0.000 0.260 39 P C 0.556 177.895 177.300 0.065 0.000 1.185 39 P CA 1.104 64.239 63.100 0.058 0.000 0.763 39 P CB 0.648 32.398 31.700 0.082 0.000 0.776 40 G N 2.339 111.175 108.800 0.060 0.000 2.417 40 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.233 40 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.233 40 G C 0.471 175.403 174.900 0.053 0.000 1.103 40 G CA -0.005 45.130 45.100 0.058 0.000 0.647 40 G HN 0.522 nan 8.290 nan 0.000 0.512 41 Q N 0.621 120.455 119.800 0.056 0.000 2.370 41 Q HA 0.581 4.920 4.340 -0.000 0.000 0.186 41 Q C 1.227 177.263 176.000 0.060 0.000 1.093 41 Q CA 0.714 56.552 55.803 0.058 0.000 1.142 41 Q CB 0.229 29.006 28.738 0.064 0.000 1.175 41 Q HN 0.664 nan 8.270 nan 0.000 0.625 42 G N -0.929 107.913 108.800 0.069 0.000 2.583 42 G HA2 0.540 4.500 3.960 -0.000 0.000 0.280 42 G HA3 0.540 4.500 3.960 -0.000 0.000 0.280 42 G C -1.011 173.951 174.900 0.104 0.000 1.376 42 G CA -0.807 44.337 45.100 0.074 0.000 1.043 42 G HN 0.401 nan 8.290 nan 0.000 0.538 43 L N -0.126 121.169 121.223 0.121 0.000 2.350 43 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 43 L C 0.118 177.124 176.870 0.227 0.000 1.099 43 L CA -0.166 54.783 54.840 0.181 0.000 0.808 43 L CB 1.392 43.565 42.059 0.190 0.000 1.149 43 L HN 0.521 nan 8.230 nan 0.000 0.442 44 E N 1.814 122.180 120.200 0.277 0.000 2.260 44 E HA 0.162 4.512 4.350 -0.000 0.000 0.266 44 E C -1.709 175.138 176.600 0.412 0.000 0.887 44 E CA -0.737 55.868 56.400 0.342 0.000 0.777 44 E CB 1.338 31.235 29.700 0.330 0.000 1.205 44 E HN 0.450 nan 8.360 nan 0.000 0.414 45 W N 6.609 128.085 121.300 0.294 0.000 2.304 45 W HA 0.281 4.941 4.660 0.000 0.000 0.313 45 W C -0.148 176.559 176.519 0.314 0.000 1.323 45 W CA -0.124 57.403 57.345 0.303 0.000 1.223 45 W CB 0.497 30.135 29.460 0.297 0.000 1.237 45 W HN 0.672 nan 8.180 nan 0.000 0.535 46 I N 4.391 124.731 120.570 -0.383 0.000 2.512 46 I HA 0.363 4.533 4.170 -0.000 0.000 0.247 46 I C 1.456 177.091 176.117 -0.803 0.000 1.094 46 I CA 0.987 61.986 61.300 -0.500 0.000 1.427 46 I CB -0.391 37.344 38.000 -0.441 0.000 1.149 46 I HN 0.570 nan 8.210 nan 0.000 0.438 47 G N -0.197 107.814 108.800 -1.314 0.000 2.317 47 G HA2 0.626 4.586 3.960 -0.000 0.000 0.293 47 G HA3 0.626 4.586 3.960 -0.000 0.000 0.293 47 G C -2.068 172.533 174.900 -0.498 0.000 1.287 47 G CA 0.020 44.359 45.100 -1.267 0.000 0.850 47 G HN 0.325 nan 8.290 nan 0.000 0.515 48 A N -1.026 121.670 122.820 -0.208 0.000 2.532 48 A HA 0.933 5.253 4.320 -0.000 0.000 0.290 48 A C -1.366 176.305 177.584 0.144 0.000 1.143 48 A CA -0.468 51.557 52.037 -0.020 0.000 0.728 48 A CB 1.836 20.723 19.000 -0.189 0.000 1.317 48 A HN 1.954 nan 8.150 nan 0.000 0.414 49 I N -0.499 120.217 120.570 0.243 0.000 2.692 49 I HA 0.491 4.661 4.170 -0.000 0.000 0.293 49 I C -2.126 173.862 176.117 -0.215 0.000 1.200 49 I CA -0.588 60.764 61.300 0.087 0.000 1.036 49 I CB 1.893 39.922 38.000 0.048 0.000 1.258 49 I HN 0.733 nan 8.210 nan 0.000 0.421 50 Y N 9.455 129.300 120.300 -0.757 0.000 2.504 50 Y HA 0.488 5.038 4.550 0.000 0.000 0.339 50 Y C -2.101 173.454 175.900 -0.575 0.000 0.974 50 Y CA -2.032 55.438 58.100 -1.051 0.000 1.232 50 Y CB 1.138 38.636 38.460 -1.603 0.000 1.108 50 Y HN 0.440 nan 8.280 nan 0.000 0.509 51 P HA -0.162 nan 4.420 nan 0.000 0.218 51 P C 1.516 178.558 177.300 -0.430 0.000 1.146 51 P CA 1.993 64.725 63.100 -0.612 0.000 0.813 51 P CB 0.301 31.316 31.700 -1.141 0.000 0.778 52 G N 1.142 109.598 108.800 -0.573 0.000 2.511 52 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 52 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 52 G C 1.225 176.109 174.900 -0.027 0.000 1.218 52 G CA 1.225 46.190 45.100 -0.225 0.000 0.788 52 G HN 0.379 nan 8.290 nan 0.000 0.560 53 N N -1.049 117.705 118.700 0.091 0.000 2.236 53 N HA 0.055 4.795 4.740 -0.000 0.000 0.196 53 N C 0.801 176.318 175.510 0.012 0.000 1.114 53 N CA 0.961 54.038 53.050 0.045 0.000 0.859 53 N CB 0.249 38.760 38.487 0.040 0.000 0.982 53 N HN 0.181 nan 8.380 nan 0.000 0.493 54 S N -0.211 115.475 115.700 -0.023 0.000 3.561 54 S HA -0.223 4.247 4.470 -0.000 0.000 0.318 54 S C -0.353 174.248 174.600 0.002 0.000 1.181 54 S CA 0.674 58.858 58.200 -0.026 0.000 0.916 54 S CB -1.863 61.336 63.200 -0.001 0.000 0.966 54 S HN 0.702 nan 8.310 nan 0.000 0.550 55 D N 1.102 121.500 120.400 -0.003 0.000 2.423 55 D HA 0.478 5.118 4.640 -0.000 0.000 0.238 55 D C 0.127 176.489 176.300 0.104 0.000 1.142 55 D CA 1.357 55.392 54.000 0.059 0.000 0.884 55 D CB 1.192 42.038 40.800 0.076 0.000 1.199 55 D HN 0.274 nan 8.370 nan 0.000 0.438 56 T N 0.844 115.502 114.554 0.173 0.000 3.172 56 T HA 0.436 4.786 4.350 -0.000 0.000 0.320 56 T C -1.512 173.239 174.700 0.084 0.000 1.085 56 T CA -0.685 61.476 62.100 0.103 0.000 1.052 56 T CB 0.563 69.447 68.868 0.027 0.000 1.107 56 T HN 0.217 nan 8.240 nan 0.000 0.458 57 S N 4.105 119.806 115.700 0.001 0.000 2.521 57 S HA 0.803 5.273 4.470 -0.000 0.000 0.295 57 S C -1.617 172.893 174.600 -0.150 0.000 1.098 57 S CA -0.474 57.764 58.200 0.064 0.000 0.999 57 S CB 0.708 64.027 63.200 0.199 0.000 1.034 57 S HN 0.626 nan 8.310 nan 0.000 0.483 58 Y N 2.352 122.737 120.300 0.141 0.000 2.509 58 Y HA 0.448 4.998 4.550 -0.000 0.000 0.341 58 Y C 0.761 176.771 175.900 0.183 0.000 1.038 58 Y CA -0.989 57.127 58.100 0.026 0.000 1.089 58 Y CB 1.032 39.522 38.460 0.050 0.000 1.241 58 Y HN 0.656 nan 8.280 nan 0.000 0.468 59 N N 1.744 120.611 118.700 0.279 0.000 2.492 59 N HA -0.048 4.692 4.740 -0.000 0.000 0.262 59 N C 0.624 176.335 175.510 0.335 0.000 1.202 59 N CA 0.441 53.777 53.050 0.477 0.000 0.926 59 N CB 0.973 39.794 38.487 0.557 0.000 1.078 59 N HN 0.838 nan 8.380 nan 0.000 0.454 60 Q N 2.338 122.287 119.800 0.249 0.000 2.181 60 Q HA -0.206 4.134 4.340 -0.000 0.000 0.205 60 Q C 1.411 177.433 176.000 0.037 0.000 0.980 60 Q CA 1.372 57.255 55.803 0.133 0.000 0.862 60 Q CB 0.053 28.852 28.738 0.102 0.000 0.905 60 Q HN 0.611 nan 8.270 nan 0.000 0.429 61 K N 0.041 120.419 120.400 -0.037 0.000 2.211 61 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 61 K C 0.693 177.028 176.600 -0.441 0.000 1.050 61 K CA 0.910 57.015 56.287 -0.303 0.000 0.945 61 K CB 0.177 32.372 32.500 -0.509 0.000 0.732 61 K HN 0.127 nan 8.250 nan 0.000 0.451 62 F N 0.175 120.166 119.950 0.068 0.000 2.654 62 F HA 0.215 4.742 4.527 -0.000 0.000 0.303 62 F C 1.273 177.031 175.800 -0.070 0.000 1.099 62 F CA -0.427 57.593 58.000 0.032 0.000 1.270 62 F CB 0.576 39.622 39.000 0.077 0.000 1.024 62 F HN -0.021 nan 8.300 nan 0.000 0.548 63 E N 0.556 120.762 120.200 0.011 0.000 2.153 63 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 63 E C 2.400 178.872 176.600 -0.213 0.000 0.988 63 E CA 1.127 57.406 56.400 -0.202 0.000 0.811 63 E CB -0.148 29.495 29.700 -0.095 0.000 0.746 63 E HN 0.510 nan 8.360 nan 0.000 0.466 64 G N 0.492 109.234 108.800 -0.096 0.000 2.744 64 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.211 64 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.211 64 G C 1.484 176.358 174.900 -0.043 0.000 1.146 64 G CA 0.023 45.079 45.100 -0.074 0.000 0.787 64 G HN 0.029 nan 8.290 nan 0.000 0.534 65 K N -0.235 120.173 120.400 0.013 0.000 2.244 65 K HA 0.488 4.808 4.320 -0.000 0.000 0.200 65 K C 0.870 177.488 176.600 0.031 0.000 1.052 65 K CA 0.566 56.895 56.287 0.070 0.000 0.980 65 K CB 0.266 32.891 32.500 0.208 0.000 0.838 65 K HN 0.211 nan 8.250 nan 0.000 0.481 66 A N 0.795 123.622 122.820 0.012 0.000 2.374 66 A HA 0.534 4.854 4.320 -0.000 0.000 0.317 66 A C -1.361 176.195 177.584 -0.046 0.000 1.094 66 A CA -0.632 51.388 52.037 -0.029 0.000 0.765 66 A CB 1.301 20.295 19.000 -0.010 0.000 1.268 66 A HN 0.110 nan 8.150 nan 0.000 0.438 67 K N 1.696 122.079 120.400 -0.029 0.000 2.463 67 K HA 0.565 4.885 4.320 -0.000 0.000 0.255 67 K C -1.926 174.686 176.600 0.021 0.000 0.942 67 K CA -0.597 55.716 56.287 0.044 0.000 0.814 67 K CB 1.114 33.602 32.500 -0.020 0.000 1.122 67 K HN 0.503 nan 8.250 nan 0.000 0.425 68 L N 3.717 125.013 121.223 0.121 0.000 2.265 68 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 68 L C -0.019 176.875 176.870 0.039 0.000 1.033 68 L CA -0.016 54.801 54.840 -0.038 0.000 0.814 68 L CB 1.405 43.382 42.059 -0.136 0.000 1.203 68 L HN 0.763 nan 8.230 nan 0.000 0.423 69 T N 0.501 115.092 114.554 0.062 0.000 2.916 69 T HA 0.996 5.346 4.350 -0.000 0.000 0.292 69 T C -0.565 174.267 174.700 0.221 0.000 1.064 69 T CA -0.783 61.378 62.100 0.102 0.000 1.011 69 T CB 2.242 71.134 68.868 0.040 0.000 1.152 69 T HN 0.651 nan 8.240 nan 0.000 0.510 70 A N 0.437 123.382 122.820 0.208 0.000 2.556 70 A HA 0.787 5.107 4.320 -0.000 0.000 0.294 70 A C -1.301 176.441 177.584 0.264 0.000 1.091 70 A CA -0.857 51.374 52.037 0.323 0.000 0.704 70 A CB 1.925 21.091 19.000 0.276 0.000 1.300 70 A HN 0.959 nan 8.150 nan 0.000 0.406 71 V N 2.107 122.219 119.914 0.330 0.000 2.385 71 V HA 0.245 4.365 4.120 -0.000 0.000 0.277 71 V C 1.268 177.476 176.094 0.190 0.000 1.012 71 V CA 0.322 62.747 62.300 0.207 0.000 0.832 71 V CB 0.814 32.755 31.823 0.196 0.000 1.028 71 V HN 1.222 nan 8.190 nan 0.000 0.436 72 T N -0.107 114.556 114.554 0.183 0.000 2.962 72 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 72 T C 1.893 176.645 174.700 0.087 0.000 1.088 72 T CA 1.563 63.785 62.100 0.204 0.000 1.127 72 T CB -0.070 68.872 68.868 0.123 0.000 0.883 72 T HN 0.707 nan 8.240 nan 0.000 0.493 73 S N 1.781 117.507 115.700 0.043 0.000 2.414 73 S HA 0.304 4.774 4.470 -0.000 0.000 0.227 73 S C 2.328 176.910 174.600 -0.030 0.000 1.022 73 S CA 0.396 58.599 58.200 0.004 0.000 0.958 73 S CB -0.643 62.560 63.200 0.006 0.000 0.797 73 S HN 0.691 nan 8.310 nan 0.000 0.493 74 A N 0.718 123.519 122.820 -0.033 0.000 2.178 74 A HA 0.505 4.825 4.320 -0.000 0.000 0.211 74 A C 1.257 178.714 177.584 -0.212 0.000 1.157 74 A CA 0.543 52.535 52.037 -0.076 0.000 0.780 74 A CB -0.612 18.386 19.000 -0.002 0.000 0.828 74 A HN 0.688 nan 8.150 nan 0.000 0.476 75 S N -0.267 115.246 115.700 -0.313 0.000 3.641 75 S HA -0.127 4.343 4.470 -0.000 0.000 0.346 75 S C 0.054 173.968 174.600 -1.144 0.000 1.074 75 S CA 0.981 58.703 58.200 -0.797 0.000 1.026 75 S CB -1.945 60.912 63.200 -0.572 0.000 0.908 75 S HN 0.752 nan 8.310 nan 0.000 0.479 76 T N 1.419 115.530 114.554 -0.738 0.000 2.824 76 T HA 0.706 5.056 4.350 -0.000 0.000 0.282 76 T C -0.016 174.555 174.700 -0.216 0.000 0.993 76 T CA 0.043 61.835 62.100 -0.513 0.000 0.967 76 T CB 1.880 70.510 68.868 -0.397 0.000 0.960 76 T HN 0.514 nan 8.240 nan 0.000 0.441 77 A N 3.062 125.830 122.820 -0.087 0.000 2.292 77 A HA 0.783 5.103 4.320 -0.000 0.000 0.319 77 A C -1.313 176.325 177.584 0.089 0.000 1.206 77 A CA -0.550 51.649 52.037 0.269 0.000 0.835 77 A CB 0.307 19.621 19.000 0.523 0.000 1.164 77 A HN 0.793 nan 8.150 nan 0.000 0.505 78 Y N 0.571 120.979 120.300 0.180 0.000 2.509 78 Y HA 0.705 5.255 4.550 -0.000 0.000 0.341 78 Y C 0.134 175.851 175.900 -0.306 0.000 1.038 78 Y CA -0.770 57.320 58.100 -0.017 0.000 1.089 78 Y CB 2.237 40.678 38.460 -0.033 0.000 1.241 78 Y HN 0.717 nan 8.280 nan 0.000 0.468 79 M N 2.959 122.343 119.600 -0.361 0.000 2.271 79 M HA 0.406 4.886 4.480 -0.000 0.000 0.285 79 M C -1.933 174.169 176.300 -0.330 0.000 1.059 79 M CA -0.459 54.506 55.300 -0.558 0.000 0.940 79 M CB 1.995 33.868 32.600 -1.211 0.000 1.636 79 M HN 0.835 nan 8.290 nan 0.000 0.460 80 E N 5.006 125.072 120.200 -0.222 0.000 2.171 80 E HA 0.533 4.883 4.350 -0.000 0.000 0.271 80 E C -1.517 174.985 176.600 -0.163 0.000 0.916 80 E CA -1.040 55.261 56.400 -0.166 0.000 0.774 80 E CB 1.897 31.536 29.700 -0.101 0.000 1.128 80 E HN 0.509 nan 8.360 nan 0.000 0.403 81 L N 2.581 123.705 121.223 -0.165 0.000 2.307 81 L HA 0.378 4.718 4.340 -0.000 0.000 0.282 81 L C -0.075 176.758 176.870 -0.060 0.000 1.051 81 L CA -0.392 54.378 54.840 -0.117 0.000 0.804 81 L CB 1.288 43.259 42.059 -0.148 0.000 1.197 81 L HN 0.696 nan 8.230 nan 0.000 0.431 82 S N 0.773 116.456 115.700 -0.029 0.000 2.638 82 S HA 0.421 4.891 4.470 -0.000 0.000 0.298 82 S C 0.189 174.793 174.600 0.006 0.000 1.111 82 S CA -0.577 57.613 58.200 -0.017 0.000 1.027 82 S CB 1.445 64.631 63.200 -0.022 0.000 1.064 82 S HN 0.616 nan 8.310 nan 0.000 0.525 83 S N 0.694 116.398 115.700 0.006 0.000 3.484 83 S HA -0.145 4.325 4.470 -0.000 0.000 0.384 83 S C 0.000 174.621 174.600 0.033 0.000 0.932 83 S CA 0.004 58.215 58.200 0.018 0.000 1.293 83 S CB -1.620 61.589 63.200 0.016 0.000 0.919 83 S HN 0.566 nan 8.310 nan 0.000 0.540 84 L N 1.294 122.537 121.223 0.034 0.000 2.513 84 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 84 L C 1.006 177.917 176.870 0.068 0.000 1.187 84 L CA 0.513 55.384 54.840 0.052 0.000 0.895 84 L CB 0.754 42.841 42.059 0.047 0.000 1.147 84 L HN 0.499 nan 8.230 nan 0.000 0.483 85 T N -0.020 114.586 114.554 0.086 0.000 2.910 85 T HA 0.176 4.526 4.350 -0.000 0.000 0.287 85 T C 0.908 175.687 174.700 0.132 0.000 1.050 85 T CA -0.422 61.741 62.100 0.104 0.000 1.011 85 T CB 1.221 70.147 68.868 0.096 0.000 1.195 85 T HN 0.730 nan 8.240 nan 0.000 0.540 86 H N 0.988 120.102 119.070 0.072 0.000 2.390 86 H HA -0.006 4.550 4.556 -0.000 0.000 0.298 86 H C 1.464 176.853 175.328 0.103 0.000 1.106 86 H CA 2.567 58.664 56.048 0.082 0.000 1.297 86 H CB 0.150 29.946 29.762 0.057 0.000 1.375 86 H HN 0.691 nan 8.280 nan 0.000 0.509 87 E N -0.428 119.707 120.200 -0.108 0.000 2.511 87 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 87 E C 0.655 177.257 176.600 0.003 0.000 1.066 87 E CA 0.443 56.764 56.400 -0.131 0.000 0.871 87 E CB 0.254 29.966 29.700 0.019 0.000 0.863 87 E HN 0.639 nan 8.360 nan 0.000 0.520 88 D N 0.539 120.973 120.400 0.056 0.000 2.367 88 D HA 0.023 4.663 4.640 -0.000 0.000 0.207 88 D C 0.100 176.518 176.300 0.196 0.000 1.034 88 D CA 0.258 54.360 54.000 0.170 0.000 0.861 88 D CB 0.350 41.248 40.800 0.164 0.000 0.943 88 D HN -0.115 nan 8.370 nan 0.000 0.515 89 S N 0.916 116.668 115.700 0.087 0.000 2.509 89 S HA 0.437 4.907 4.470 -0.000 0.000 0.287 89 S C 0.299 174.939 174.600 0.066 0.000 1.248 89 S CA -0.181 58.082 58.200 0.105 0.000 1.089 89 S CB 0.741 63.987 63.200 0.076 0.000 0.900 89 S HN 0.333 nan 8.310 nan 0.000 0.496 90 A N 3.384 126.258 122.820 0.091 0.000 2.467 90 A HA 0.667 4.987 4.320 -0.000 0.000 0.301 90 A C -1.389 176.140 177.584 -0.093 0.000 1.126 90 A CA -0.709 51.279 52.037 -0.082 0.000 0.632 90 A CB 0.700 19.511 19.000 -0.317 0.000 1.331 90 A HN 0.500 nan 8.150 nan 0.000 0.482 91 V N 0.799 120.586 119.914 -0.212 0.000 2.394 91 V HA 0.489 4.609 4.120 -0.000 0.000 0.282 91 V C -1.338 174.520 176.094 -0.393 0.000 1.031 91 V CA -0.099 62.068 62.300 -0.221 0.000 0.881 91 V CB 0.775 32.454 31.823 -0.240 0.000 0.982 91 V HN 0.647 nan 8.190 nan 0.000 0.451 92 Y N 4.184 124.384 120.300 -0.167 0.000 2.335 92 Y HA 0.592 5.142 4.550 -0.000 0.000 0.338 92 Y C -0.417 175.436 175.900 -0.079 0.000 0.977 92 Y CA -0.544 57.552 58.100 -0.007 0.000 1.114 92 Y CB 1.366 39.909 38.460 0.139 0.000 1.182 92 Y HN 0.527 nan 8.280 nan 0.000 0.463 93 Y N 2.050 122.542 120.300 0.319 0.000 2.387 93 Y HA 0.500 5.050 4.550 -0.000 0.000 0.336 93 Y C 0.234 176.092 175.900 -0.070 0.000 1.067 93 Y CA -1.390 56.836 58.100 0.209 0.000 1.114 93 Y CB 1.223 39.929 38.460 0.409 0.000 1.208 93 Y HN 0.693 nan 8.280 nan 0.000 0.458 94 c N 0.495 118.941 118.600 -0.256 0.000 2.358 94 c HA 0.886 5.456 4.570 -0.000 0.000 0.342 94 c C 0.031 173.835 174.090 -0.476 0.000 1.234 94 c CA -0.751 55.072 56.329 -0.843 0.000 1.969 94 c CB 0.680 42.413 42.510 -1.295 0.000 2.346 94 c HN 0.787 nan 8.230 nan 0.000 0.525 95 S N 1.750 117.089 115.700 -0.601 0.000 2.548 95 S HA 0.539 5.009 4.470 -0.000 0.000 0.276 95 S C -0.642 173.668 174.600 -0.482 0.000 1.129 95 S CA -0.548 57.251 58.200 -0.668 0.000 0.931 95 S CB 1.045 63.446 63.200 -1.331 0.000 1.068 95 S HN 0.994 nan 8.310 nan 0.000 0.480 96 R N 2.120 122.441 120.500 -0.298 0.000 2.539 96 R HA 0.230 4.570 4.340 -0.000 0.000 0.275 96 R C -0.989 175.267 176.300 -0.073 0.000 1.077 96 R CA -0.194 55.818 56.100 -0.147 0.000 1.097 96 R CB 0.489 30.644 30.300 -0.241 0.000 1.018 96 R HN 0.560 nan 8.270 nan 0.000 0.483 97 D N 2.867 123.358 120.400 0.152 0.000 2.349 97 D HA 0.027 4.667 4.640 -0.000 0.000 0.232 97 D C -0.740 175.840 176.300 0.466 0.000 1.071 97 D CA -0.243 53.943 54.000 0.310 0.000 0.832 97 D CB 0.846 41.897 40.800 0.419 0.000 1.086 97 D HN 0.520 nan 8.370 nan 0.000 0.504 98 Y N 3.684 124.145 120.300 0.269 0.000 2.532 98 Y HA 0.303 4.854 4.550 0.000 0.000 0.283 98 Y C 1.367 177.310 175.900 0.073 0.000 1.181 98 Y CA 0.473 58.690 58.100 0.194 0.000 1.256 98 Y CB 0.047 38.561 38.460 0.089 0.000 1.112 98 Y HN 0.645 nan 8.280 nan 0.000 0.521 99 G N 0.550 109.373 108.800 0.039 0.000 5.452 99 G HA2 -0.493 3.467 3.960 -0.000 0.000 0.310 99 G HA3 -0.493 3.467 3.960 -0.000 0.000 0.310 99 G C 1.128 175.921 174.900 -0.178 0.000 1.392 99 G CA 0.718 45.724 45.100 -0.158 0.000 0.942 99 G HN 0.383 nan 8.290 nan 0.000 0.776 100 Y N 1.242 121.364 120.300 -0.297 0.000 2.040 100 Y HA 0.125 4.675 4.550 -0.000 0.000 0.275 100 Y C 1.808 177.655 175.900 -0.089 0.000 1.171 100 Y CA 2.398 60.349 58.100 -0.249 0.000 1.123 100 Y CB -0.716 37.483 38.460 -0.434 0.000 0.963 100 Y HN 0.839 nan 8.280 nan 0.000 0.493 101 Y N -6.186 114.286 120.300 0.286 0.000 2.689 101 Y HA 0.568 5.118 4.550 -0.000 0.000 0.333 101 Y C -1.357 174.747 175.900 0.340 0.000 1.190 101 Y CA -2.691 55.497 58.100 0.146 0.000 1.063 101 Y CB 0.346 38.873 38.460 0.113 0.000 1.294 101 Y HN -0.326 nan 8.280 nan 0.000 0.466 102 F N 2.903 123.063 119.950 0.349 0.000 2.434 102 F HA 0.186 4.713 4.527 -0.000 0.000 0.358 102 F C 0.838 176.810 175.800 0.287 0.000 1.136 102 F CA -1.634 56.454 58.000 0.145 0.000 1.157 102 F CB 0.295 39.174 39.000 -0.202 0.000 1.167 102 F HN 0.680 nan 8.300 nan 0.000 0.539 103 D N 1.458 122.107 120.400 0.415 0.000 2.271 103 D HA -0.046 4.594 4.640 -0.000 0.000 0.206 103 D C -0.020 176.108 176.300 -0.286 0.000 0.967 103 D CA 0.685 54.770 54.000 0.143 0.000 0.867 103 D CB -0.089 40.721 40.800 0.016 0.000 0.960 103 D HN 0.229 nan 8.370 nan 0.000 0.509 104 F N -0.754 119.233 119.950 0.062 0.000 2.556 104 F HA 0.470 4.997 4.527 -0.000 0.000 0.314 104 F C -0.909 174.883 175.800 -0.013 0.000 1.106 104 F CA -1.171 56.865 58.000 0.061 0.000 0.911 104 F CB 1.644 40.595 39.000 -0.082 0.000 1.190 104 F HN -0.270 nan 8.300 nan 0.000 0.448 105 W N 1.082 122.466 121.300 0.140 0.000 2.799 105 W HA 0.706 5.366 4.660 -0.000 0.000 0.349 105 W C 0.327 176.908 176.519 0.102 0.000 1.100 105 W CA -1.180 56.211 57.345 0.077 0.000 1.174 105 W CB 1.253 30.710 29.460 -0.005 0.000 1.427 105 W HN 0.668 nan 8.180 nan 0.000 0.547 106 G N 1.010 110.005 108.800 0.323 0.000 2.616 106 G HA2 0.217 4.177 3.960 -0.000 0.000 0.268 106 G HA3 0.217 4.177 3.960 -0.000 0.000 0.268 106 G C 0.655 175.755 174.900 0.333 0.000 1.213 106 G CA -0.351 44.890 45.100 0.235 0.000 0.926 106 G HN 0.526 nan 8.290 nan 0.000 0.523 107 Q N -0.224 119.704 119.800 0.213 0.000 2.378 107 Q HA 0.241 4.581 4.340 -0.000 0.000 0.205 107 Q C 0.799 176.913 176.000 0.189 0.000 0.954 107 Q CA 1.083 57.008 55.803 0.202 0.000 0.901 107 Q CB -0.155 28.649 28.738 0.110 0.000 0.981 107 Q HN 1.821 nan 8.270 nan 0.000 0.483 108 G N 0.117 108.975 108.800 0.096 0.000 2.674 108 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 108 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 108 G C -1.038 173.814 174.900 -0.080 0.000 1.195 108 G CA -0.339 44.651 45.100 -0.184 0.000 0.776 108 G HN 0.157 nan 8.290 nan 0.000 0.654 109 T N 1.828 116.347 114.554 -0.058 0.000 2.809 109 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 109 T C 0.204 174.943 174.700 0.064 0.000 0.992 109 T CA -0.202 61.921 62.100 0.038 0.000 0.957 109 T CB 1.563 70.496 68.868 0.109 0.000 0.942 109 T HN 0.736 nan 8.240 nan 0.000 0.439 110 T N 4.484 119.061 114.554 0.039 0.000 2.744 110 T HA 0.466 4.816 4.350 -0.000 0.000 0.291 110 T C -0.216 174.538 174.700 0.089 0.000 0.957 110 T CA -0.495 61.637 62.100 0.054 0.000 1.002 110 T CB 0.390 69.262 68.868 0.008 0.000 0.919 110 T HN 0.357 nan 8.240 nan 0.000 0.468 111 L N 3.745 125.063 121.223 0.158 0.000 2.317 111 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 111 L C -0.437 176.521 176.870 0.146 0.000 1.024 111 L CA -0.470 54.458 54.840 0.146 0.000 0.810 111 L CB 1.435 43.609 42.059 0.192 0.000 1.240 111 L HN 0.628 nan 8.230 nan 0.000 0.427 112 T N 3.477 118.114 114.554 0.137 0.000 2.847 112 T HA 0.382 4.732 4.350 -0.000 0.000 0.291 112 T C -0.486 174.352 174.700 0.231 0.000 0.998 112 T CA -0.410 61.806 62.100 0.192 0.000 0.967 112 T CB 1.664 70.643 68.868 0.184 0.000 0.954 112 T HN 0.215 nan 8.240 nan 0.000 0.441 113 V N 3.164 123.212 119.914 0.222 0.000 2.350 113 V HA 0.783 4.903 4.120 -0.000 0.000 0.276 113 V C 0.192 176.419 176.094 0.222 0.000 1.028 113 V CA -0.280 62.137 62.300 0.196 0.000 0.860 113 V CB 1.117 33.029 31.823 0.148 0.000 0.990 113 V HN 0.969 nan 8.190 nan 0.000 0.453 114 S N 2.880 118.688 115.700 0.181 0.000 2.588 114 S HA 0.435 4.905 4.470 -0.000 0.000 0.269 114 S C 0.375 174.950 174.600 -0.042 0.000 1.157 114 S CA 0.117 58.355 58.200 0.064 0.000 0.824 114 S CB 2.174 65.394 63.200 0.033 0.000 1.126 114 S HN 0.916 nan 8.310 nan 0.000 0.464 115 S N 1.250 116.879 115.700 -0.119 0.000 2.582 115 S HA 0.611 5.081 4.470 -0.000 0.000 0.234 115 S C 0.449 174.924 174.600 -0.208 0.000 0.961 115 S CA 0.046 58.176 58.200 -0.118 0.000 0.953 115 S CB 0.044 63.198 63.200 -0.076 0.000 0.800 115 S HN 1.061 nan 8.310 nan 0.000 0.471 116 A N 1.246 123.814 122.820 -0.420 0.000 2.295 116 A HA 0.785 5.105 4.320 -0.000 0.000 0.318 116 A C 0.262 177.536 177.584 -0.515 0.000 1.134 116 A CA -0.572 51.136 52.037 -0.548 0.000 0.827 116 A CB 0.886 19.399 19.000 -0.812 0.000 1.136 116 A HN 0.355 nan 8.150 nan 0.000 0.493 117 S N 0.156 115.720 115.700 -0.226 0.000 2.616 117 S HA 0.388 4.858 4.470 -0.000 0.000 0.277 117 S C 0.229 174.967 174.600 0.229 0.000 1.234 117 S CA -0.374 57.831 58.200 0.009 0.000 1.028 117 S CB 0.955 64.174 63.200 0.032 0.000 0.988 117 S HN 0.710 nan 8.310 nan 0.000 0.522 118 T N 3.199 117.970 114.554 0.361 0.000 2.758 118 T HA 0.102 4.452 4.350 -0.000 0.000 0.281 118 T C 0.060 174.941 174.700 0.302 0.000 0.963 118 T CA 0.538 62.892 62.100 0.423 0.000 1.201 118 T CB -0.438 68.592 68.868 0.270 0.000 0.906 118 T HN 0.457 nan 8.240 nan 0.000 0.528 119 K N 2.502 123.111 120.400 0.348 0.000 2.378 119 K HA 0.599 4.919 4.320 -0.000 0.000 0.252 119 K C 0.284 177.004 176.600 0.201 0.000 0.931 119 K CA -0.778 55.645 56.287 0.227 0.000 0.794 119 K CB 1.481 34.084 32.500 0.171 0.000 1.181 119 K HN 0.617 nan 8.250 nan 0.000 0.425 120 G N 3.606 112.488 108.800 0.138 0.000 2.503 120 G HA2 0.331 4.291 3.960 -0.000 0.000 0.257 120 G HA3 0.331 4.291 3.960 -0.000 0.000 0.257 120 G C -2.407 172.482 174.900 -0.018 0.000 1.214 120 G CA -1.150 43.984 45.100 0.056 0.000 0.839 120 G HN 0.496 nan 8.290 nan 0.000 0.559 121 P HA 0.243 nan 4.420 nan 0.000 0.278 121 P C -0.317 176.898 177.300 -0.141 0.000 1.238 121 P CA -0.384 62.662 63.100 -0.090 0.000 0.794 121 P CB 1.471 33.043 31.700 -0.214 0.000 0.955 122 S N 0.902 116.493 115.700 -0.182 0.000 2.537 122 S HA 0.315 4.785 4.470 -0.000 0.000 0.275 122 S C 0.098 174.327 174.600 -0.617 0.000 1.272 122 S CA -0.511 57.440 58.200 -0.416 0.000 1.050 122 S CB 0.444 63.353 63.200 -0.485 0.000 0.961 122 S HN 0.216 nan 8.310 nan 0.000 0.496 123 V N 4.856 124.396 119.914 -0.625 0.000 2.326 123 V HA 0.447 4.567 4.120 -0.000 0.000 0.281 123 V C -1.017 174.812 176.094 -0.443 0.000 1.015 123 V CA -0.584 61.445 62.300 -0.451 0.000 0.823 123 V CB 0.091 31.768 31.823 -0.243 0.000 1.009 123 V HN 0.692 nan 8.190 nan 0.000 0.436 124 F N 6.364 126.329 119.950 0.024 0.000 2.458 124 F HA 0.681 5.208 4.527 -0.000 0.000 0.330 124 F C -1.963 173.865 175.800 0.048 0.000 1.082 124 F CA -3.042 54.977 58.000 0.033 0.000 0.995 124 F CB 1.317 40.339 39.000 0.036 0.000 1.170 124 F HN 0.267 nan 8.300 nan 0.000 0.478 125 P HA 0.304 nan 4.420 nan 0.000 0.281 125 P C -0.994 176.411 177.300 0.175 0.000 1.249 125 P CA -0.337 62.874 63.100 0.186 0.000 0.810 125 P CB 1.368 33.162 31.700 0.155 0.000 1.008 126 L N 1.548 122.874 121.223 0.172 0.000 2.335 126 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 126 L C 0.752 177.684 176.870 0.104 0.000 1.037 126 L CA -0.824 54.094 54.840 0.130 0.000 0.895 126 L CB 0.668 42.809 42.059 0.136 0.000 1.266 126 L HN 0.364 nan 8.230 nan 0.000 0.439 127 A N 4.648 127.518 122.820 0.082 0.000 2.425 127 A HA 0.575 4.895 4.320 -0.000 0.000 0.249 127 A C -2.270 175.336 177.584 0.037 0.000 1.084 127 A CA -0.999 51.078 52.037 0.066 0.000 0.781 127 A CB -0.258 18.778 19.000 0.060 0.000 1.019 127 A HN 0.364 nan 8.150 nan 0.000 0.490 128 P HA 0.317 nan 4.420 nan 0.000 0.276 128 P C -0.186 177.120 177.300 0.009 0.000 1.230 128 P CA 0.021 63.120 63.100 -0.001 0.000 0.776 128 P CB 1.192 32.879 31.700 -0.022 0.000 0.888 129 S N 0.342 116.044 115.700 0.004 0.000 2.819 129 S HA 0.382 4.852 4.470 -0.000 0.000 0.299 129 S C 0.918 175.519 174.600 0.001 0.000 1.192 129 S CA -0.462 57.742 58.200 0.006 0.000 0.847 129 S CB 0.601 63.807 63.200 0.009 0.000 1.224 129 S HN 0.121 nan 8.310 nan 0.000 0.537 130 S N 0.441 116.143 115.700 0.003 0.000 2.428 130 S HA 0.039 4.509 4.470 -0.000 0.000 0.230 130 S C 1.460 176.059 174.600 -0.001 0.000 1.014 130 S CA 1.082 59.282 58.200 0.001 0.000 0.957 130 S CB -0.473 62.728 63.200 0.002 0.000 0.784 130 S HN 0.645 nan 8.310 nan 0.000 0.499 131 K N 1.895 122.295 120.400 0.000 0.000 2.365 131 K HA 0.057 4.377 4.320 -0.000 0.000 0.199 131 K C 1.142 177.741 176.600 -0.002 0.000 1.045 131 K CA 0.743 57.029 56.287 -0.001 0.000 0.962 131 K CB 0.069 32.569 32.500 0.000 0.000 0.759 131 K HN 0.379 nan 8.250 nan 0.000 0.469 132 S N -0.572 115.126 115.700 -0.003 0.000 2.457 132 S HA 0.260 4.730 4.470 -0.000 0.000 0.237 132 S C -0.413 174.178 174.600 -0.013 0.000 1.213 132 S CA -0.811 57.385 58.200 -0.006 0.000 1.218 132 S CB 0.486 63.684 63.200 -0.004 0.000 0.922 132 S HN -0.115 nan 8.310 nan 0.000 0.488 133 T N 1.539 116.087 114.554 -0.010 0.000 2.886 133 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 133 T C -0.963 173.732 174.700 -0.009 0.000 1.012 133 T CA -0.635 61.458 62.100 -0.013 0.000 0.982 133 T CB 1.815 70.677 68.868 -0.010 0.000 1.018 133 T HN 0.231 nan 8.240 nan 0.000 0.451 134 S N 2.233 117.926 115.700 -0.010 0.000 2.664 134 S HA 0.601 5.071 4.470 -0.000 0.000 0.262 134 S C 0.840 175.436 174.600 -0.007 0.000 1.229 134 S CA 0.476 58.672 58.200 -0.007 0.000 1.151 134 S CB -0.443 62.754 63.200 -0.005 0.000 1.054 134 S HN 1.340 nan 8.310 nan 0.000 0.483 135 G N 4.309 113.106 108.800 -0.005 0.000 2.565 135 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.295 135 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.295 135 G C 1.011 175.908 174.900 -0.005 0.000 1.165 135 G CA 0.289 45.387 45.100 -0.004 0.000 0.977 135 G HN 1.519 nan 8.290 nan 0.000 0.546 136 G N -0.160 108.637 108.800 -0.005 0.000 2.650 136 G HA2 0.363 4.323 3.960 -0.000 0.000 0.214 136 G HA3 0.363 4.323 3.960 -0.000 0.000 0.214 136 G C 0.770 175.663 174.900 -0.011 0.000 1.136 136 G CA 1.801 46.898 45.100 -0.006 0.000 0.789 136 G HN 1.025 nan 8.290 nan 0.000 0.536 137 T N 1.067 115.612 114.554 -0.015 0.000 2.799 137 T HA 0.635 4.985 4.350 -0.000 0.000 0.286 137 T C 0.059 174.740 174.700 -0.033 0.000 0.973 137 T CA -0.134 61.951 62.100 -0.026 0.000 1.035 137 T CB 1.786 70.641 68.868 -0.022 0.000 0.932 137 T HN 0.282 nan 8.240 nan 0.000 0.469 138 A N 2.162 124.950 122.820 -0.053 0.000 2.330 138 A HA 0.913 5.233 4.320 -0.000 0.000 0.329 138 A C -0.418 177.108 177.584 -0.096 0.000 1.135 138 A CA -0.924 51.074 52.037 -0.066 0.000 0.817 138 A CB 1.094 20.051 19.000 -0.072 0.000 1.269 138 A HN 1.027 nan 8.150 nan 0.000 0.469 139 A N 1.630 124.400 122.820 -0.084 0.000 2.343 139 A HA 0.695 5.015 4.320 -0.000 0.000 0.308 139 A C -0.703 176.824 177.584 -0.095 0.000 1.092 139 A CA -0.446 51.535 52.037 -0.093 0.000 0.751 139 A CB 0.804 19.783 19.000 -0.035 0.000 1.203 139 A HN 1.735 nan 8.150 nan 0.000 0.452 140 L N -0.097 121.033 121.223 -0.155 0.000 2.341 140 L HA 1.097 5.437 4.340 -0.000 0.000 0.254 140 L C -0.042 176.796 176.870 -0.054 0.000 1.040 140 L CA -0.215 54.568 54.840 -0.094 0.000 0.837 140 L CB 0.763 42.744 42.059 -0.129 0.000 1.425 140 L HN 1.299 nan 8.230 nan 0.000 0.414 141 G N -0.961 107.929 108.800 0.150 0.000 2.489 141 G HA2 0.515 4.475 3.960 -0.000 0.000 0.305 141 G HA3 0.515 4.475 3.960 -0.000 0.000 0.305 141 G C -2.022 173.158 174.900 0.467 0.000 1.311 141 G CA -0.366 44.969 45.100 0.391 0.000 0.813 141 G HN 0.815 nan 8.290 nan 0.000 0.480 142 c N -0.234 118.626 118.600 0.432 0.000 2.408 142 c HA 0.681 5.251 4.570 -0.000 0.000 0.321 142 c C -0.303 173.897 174.090 0.183 0.000 1.245 142 c CA -0.520 55.935 56.329 0.209 0.000 1.523 142 c CB 0.635 43.147 42.510 0.004 0.000 2.178 142 c HN 0.701 nan 8.230 nan 0.000 0.488 143 L N 5.369 126.692 121.223 0.168 0.000 2.259 143 L HA 0.543 4.883 4.340 -0.000 0.000 0.288 143 L C -0.423 176.507 176.870 0.101 0.000 1.051 143 L CA 0.344 55.289 54.840 0.175 0.000 0.824 143 L CB 0.764 42.970 42.059 0.246 0.000 1.206 143 L HN 0.519 nan 8.230 nan 0.000 0.429 144 V N 6.039 126.006 119.914 0.088 0.000 2.304 144 V HA 0.436 4.556 4.120 -0.000 0.000 0.269 144 V C 0.159 176.346 176.094 0.156 0.000 1.036 144 V CA -0.588 61.725 62.300 0.023 0.000 0.840 144 V CB 0.635 32.430 31.823 -0.047 0.000 1.036 144 V HN 0.717 nan 8.190 nan 0.000 0.466 145 K N 2.920 123.390 120.400 0.116 0.000 2.375 145 K HA 0.454 4.774 4.320 -0.000 0.000 0.249 145 K C -0.968 175.741 176.600 0.182 0.000 0.942 145 K CA -0.583 55.819 56.287 0.192 0.000 0.806 145 K CB 1.436 34.067 32.500 0.218 0.000 1.227 145 K HN 0.568 nan 8.250 nan 0.000 0.430 146 D N 1.963 122.461 120.400 0.164 0.000 2.848 146 D HA -0.206 4.434 4.640 -0.000 0.000 0.245 146 D C -1.435 174.959 176.300 0.157 0.000 1.122 146 D CA 1.265 55.330 54.000 0.109 0.000 0.769 146 D CB -1.327 39.530 40.800 0.096 0.000 1.025 146 D HN 0.504 nan 8.370 nan 0.000 0.423 147 Y N -1.312 119.028 120.300 0.066 0.000 2.545 147 Y HA 0.799 5.349 4.550 -0.000 0.000 0.348 147 Y C -1.308 174.751 175.900 0.264 0.000 1.002 147 Y CA -1.728 56.382 58.100 0.017 0.000 1.039 147 Y CB 1.685 39.991 38.460 -0.257 0.000 1.271 147 Y HN -0.026 nan 8.280 nan 0.000 0.467 148 F N 4.673 124.760 119.950 0.228 0.000 2.635 148 F HA 0.697 5.224 4.527 -0.000 0.000 0.314 148 F C -2.959 173.098 175.800 0.428 0.000 1.119 148 F CA -2.040 56.148 58.000 0.313 0.000 1.000 148 F CB 2.441 41.557 39.000 0.193 0.000 1.278 148 F HN 0.444 nan 8.300 nan 0.000 0.446 149 P HA 0.289 nan 4.420 nan 0.000 0.341 149 P C -1.105 176.169 177.300 -0.043 0.000 1.297 149 P CA -0.154 62.508 63.100 -0.730 0.000 0.761 149 P CB 1.116 32.219 31.700 -0.995 0.000 1.574 150 E N -0.185 119.847 120.200 -0.280 0.000 2.318 150 E HA 0.371 4.721 4.350 -0.000 0.000 0.265 150 E C -1.862 174.687 176.600 -0.086 0.000 1.069 150 E CA -1.471 54.854 56.400 -0.125 0.000 0.893 150 E CB 0.091 29.587 29.700 -0.340 0.000 1.076 150 E HN 0.413 nan 8.360 nan 0.000 0.414 151 P HA 0.294 nan 4.420 nan 0.000 0.285 151 P C -0.962 176.381 177.300 0.071 0.000 1.285 151 P CA -0.586 62.522 63.100 0.013 0.000 0.854 151 P CB 1.181 32.865 31.700 -0.026 0.000 1.180 152 V N 0.056 119.971 119.914 0.001 0.000 2.850 152 V HA 0.500 4.620 4.120 -0.000 0.000 0.315 152 V C -0.044 175.997 176.094 -0.088 0.000 1.064 152 V CA -0.163 62.058 62.300 -0.132 0.000 0.979 152 V CB 2.008 33.504 31.823 -0.545 0.000 1.039 152 V HN 0.640 nan 8.190 nan 0.000 0.452 153 T N 3.141 117.637 114.554 -0.097 0.000 2.841 153 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 153 T C -0.986 173.655 174.700 -0.100 0.000 0.991 153 T CA -0.278 61.778 62.100 -0.075 0.000 0.966 153 T CB 1.409 70.241 68.868 -0.060 0.000 0.962 153 T HN 0.385 nan 8.240 nan 0.000 0.438 154 V N 3.615 123.481 119.914 -0.080 0.000 2.487 154 V HA 0.796 4.916 4.120 -0.000 0.000 0.298 154 V C -0.078 175.962 176.094 -0.091 0.000 1.028 154 V CA -0.825 61.400 62.300 -0.125 0.000 0.860 154 V CB 1.671 33.431 31.823 -0.104 0.000 0.991 154 V HN 1.029 nan 8.190 nan 0.000 0.427 155 S N 2.612 118.213 115.700 -0.164 0.000 2.632 155 S HA 0.827 5.297 4.470 -0.000 0.000 0.289 155 S C -1.739 172.744 174.600 -0.194 0.000 1.115 155 S CA -0.837 57.325 58.200 -0.062 0.000 0.889 155 S CB 1.862 65.053 63.200 -0.014 0.000 1.116 155 S HN 0.514 nan 8.310 nan 0.000 0.486 156 W N 0.950 122.258 121.300 0.014 0.000 2.587 156 W HA 0.552 5.212 4.660 -0.000 0.000 0.324 156 W C -0.138 176.399 176.519 0.030 0.000 1.040 156 W CA -0.219 57.149 57.345 0.039 0.000 1.222 156 W CB 0.810 30.310 29.460 0.066 0.000 1.381 156 W HN 0.833 nan 8.180 nan 0.000 0.483 157 N N 1.974 120.812 118.700 0.231 0.000 2.725 157 N HA -0.239 4.501 4.740 -0.000 0.000 0.251 157 N C 0.130 175.677 175.510 0.063 0.000 1.031 157 N CA 1.613 54.737 53.050 0.123 0.000 0.720 157 N CB -1.710 36.848 38.487 0.119 0.000 0.930 157 N HN 0.553 nan 8.380 nan 0.000 0.543 158 S N -2.880 112.837 115.700 0.029 0.000 3.587 158 S HA -0.147 4.323 4.470 -0.000 0.000 0.337 158 S C 1.320 175.933 174.600 0.022 0.000 1.119 158 S CA 1.813 60.018 58.200 0.008 0.000 0.976 158 S CB -1.618 61.582 63.200 0.000 0.000 0.922 158 S HN 1.739 nan 8.310 nan 0.000 0.503 159 G N -0.574 108.255 108.800 0.049 0.000 2.157 159 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.248 159 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.248 159 G C 0.818 175.753 174.900 0.057 0.000 0.979 159 G CA 0.885 46.017 45.100 0.054 0.000 0.650 159 G HN 1.676 nan 8.290 nan 0.000 0.529 160 A N -0.992 121.866 122.820 0.063 0.000 1.968 160 A HA 0.558 4.878 4.320 -0.000 0.000 0.217 160 A C 1.234 178.853 177.584 0.059 0.000 1.169 160 A CA 1.595 53.661 52.037 0.048 0.000 0.638 160 A CB 0.053 19.073 19.000 0.034 0.000 0.812 160 A HN 1.255 nan 8.150 nan 0.000 0.446 161 L N -0.231 121.055 121.223 0.105 0.000 2.292 161 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 161 L C 0.570 177.487 176.870 0.078 0.000 1.065 161 L CA 0.790 55.689 54.840 0.099 0.000 0.806 161 L CB 1.456 43.611 42.059 0.160 0.000 1.175 161 L HN 0.194 nan 8.230 nan 0.000 0.431 162 T N 0.460 115.024 114.554 0.016 0.000 3.408 162 T HA 0.133 4.483 4.350 -0.000 0.000 0.273 162 T C 0.372 175.030 174.700 -0.070 0.000 0.983 162 T CA 0.069 62.163 62.100 -0.011 0.000 1.087 162 T CB 0.139 69.003 68.868 -0.007 0.000 1.170 162 T HN 0.526 nan 8.240 nan 0.000 0.456 163 S N 1.294 116.955 115.700 -0.067 0.000 2.563 163 S HA 0.391 4.861 4.470 -0.000 0.000 0.294 163 S C 1.462 175.975 174.600 -0.146 0.000 1.279 163 S CA 0.699 58.844 58.200 -0.092 0.000 1.069 163 S CB 0.145 63.310 63.200 -0.058 0.000 0.828 163 S HN 0.908 nan 8.310 nan 0.000 0.497 164 G N 1.756 110.438 108.800 -0.196 0.000 2.168 164 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 164 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 164 G C 0.058 174.748 174.900 -0.351 0.000 0.997 164 G CA 0.123 45.077 45.100 -0.244 0.000 0.708 164 G HN 0.725 nan 8.290 nan 0.000 0.520 165 V N 0.594 120.277 119.914 -0.385 0.000 2.432 165 V HA 0.513 4.633 4.120 -0.000 0.000 0.275 165 V C 0.262 176.068 176.094 -0.481 0.000 1.043 165 V CA -0.429 61.666 62.300 -0.342 0.000 0.925 165 V CB 1.140 32.864 31.823 -0.166 0.000 0.985 165 V HN 0.418 nan 8.190 nan 0.000 0.466 166 H N 1.649 120.640 119.070 -0.131 0.000 2.646 166 H HA 0.498 5.054 4.556 -0.000 0.000 0.328 166 H C -0.240 174.941 175.328 -0.245 0.000 0.998 166 H CA -0.370 55.521 56.048 -0.261 0.000 1.225 166 H CB 1.502 31.008 29.762 -0.426 0.000 1.457 166 H HN 0.609 nan 8.280 nan 0.000 0.505 167 T N 4.695 119.189 114.554 -0.099 0.000 2.770 167 T HA 0.247 4.597 4.350 -0.000 0.000 0.297 167 T C -0.168 174.488 174.700 -0.074 0.000 0.997 167 T CA -0.632 61.471 62.100 0.005 0.000 0.949 167 T CB -0.021 68.891 68.868 0.075 0.000 0.941 167 T HN 0.241 nan 8.240 nan 0.000 0.457 168 F N 3.629 123.659 119.950 0.134 0.000 2.410 168 F HA 0.351 4.877 4.527 -0.000 0.000 0.334 168 F C -1.582 174.281 175.800 0.106 0.000 1.134 168 F CA -2.188 55.878 58.000 0.109 0.000 1.227 168 F CB -0.027 39.032 39.000 0.098 0.000 1.194 168 F HN 0.333 nan 8.300 nan 0.000 0.571 169 P HA 0.104 nan 4.420 nan 0.000 0.267 169 P C -0.983 176.449 177.300 0.220 0.000 1.200 169 P CA -0.224 62.993 63.100 0.196 0.000 0.772 169 P CB 0.440 32.238 31.700 0.163 0.000 0.855 170 A N 2.836 125.776 122.820 0.199 0.000 2.440 170 A HA 0.326 4.646 4.320 -0.000 0.000 0.251 170 A C -0.113 177.614 177.584 0.238 0.000 1.089 170 A CA -0.190 51.988 52.037 0.236 0.000 0.779 170 A CB 0.085 19.217 19.000 0.220 0.000 1.022 170 A HN 0.449 nan 8.150 nan 0.000 0.492 171 V N 4.599 124.644 119.914 0.218 0.000 2.435 171 V HA 0.493 4.613 4.120 -0.000 0.000 0.290 171 V C -0.308 175.865 176.094 0.132 0.000 1.030 171 V CA -0.873 61.528 62.300 0.168 0.000 0.881 171 V CB 1.346 33.226 31.823 0.096 0.000 0.983 171 V HN 0.924 nan 8.190 nan 0.000 0.445 172 L N 7.113 128.375 121.223 0.064 0.000 2.410 172 L HA 0.353 4.693 4.340 -0.000 0.000 0.273 172 L C 0.385 177.163 176.870 -0.153 0.000 1.144 172 L CA 0.821 55.534 54.840 -0.210 0.000 0.863 172 L CB 0.730 42.662 42.059 -0.211 0.000 1.140 172 L HN 0.778 nan 8.230 nan 0.000 0.463 173 Q N 2.570 122.250 119.800 -0.200 0.000 2.237 173 Q HA 0.248 4.588 4.340 -0.000 0.000 0.219 173 Q C 1.082 177.003 176.000 -0.133 0.000 0.999 173 Q CA -0.376 55.352 55.803 -0.124 0.000 0.959 173 Q CB 1.172 29.852 28.738 -0.096 0.000 1.173 173 Q HN 0.804 nan 8.270 nan 0.000 0.527 174 S N 0.462 116.105 115.700 -0.095 0.000 2.382 174 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 174 S C 1.908 176.447 174.600 -0.102 0.000 1.027 174 S CA 1.547 59.692 58.200 -0.092 0.000 0.991 174 S CB -0.236 62.926 63.200 -0.065 0.000 0.823 174 S HN 0.748 nan 8.310 nan 0.000 0.469 175 S N 0.563 116.206 115.700 -0.095 0.000 2.469 175 S HA 0.105 4.575 4.470 -0.000 0.000 0.238 175 S C 1.661 176.180 174.600 -0.134 0.000 0.998 175 S CA 1.163 59.306 58.200 -0.095 0.000 0.957 175 S CB -0.551 62.607 63.200 -0.069 0.000 0.764 175 S HN 0.845 nan 8.310 nan 0.000 0.514 176 G N 0.269 108.964 108.800 -0.175 0.000 2.176 176 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.232 176 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.232 176 G C -0.095 174.643 174.900 -0.269 0.000 0.986 176 G CA 0.147 45.108 45.100 -0.230 0.000 0.643 176 G HN 0.548 nan 8.290 nan 0.000 0.522 177 L N 0.166 121.260 121.223 -0.215 0.000 2.343 177 L HA 0.690 5.030 4.340 -0.000 0.000 0.275 177 L C 0.682 177.370 176.870 -0.303 0.000 1.056 177 L CA -1.495 53.248 54.840 -0.161 0.000 0.804 177 L CB 0.768 42.796 42.059 -0.052 0.000 1.203 177 L HN 0.076 nan 8.230 nan 0.000 0.440 178 Y N 0.329 120.447 120.300 -0.304 0.000 2.298 178 Y HA 0.457 5.007 4.550 -0.000 0.000 0.329 178 Y C 0.654 176.285 175.900 -0.447 0.000 1.293 178 Y CA 0.083 57.888 58.100 -0.493 0.000 1.388 178 Y CB 1.564 39.488 38.460 -0.894 0.000 1.309 178 Y HN 0.514 nan 8.280 nan 0.000 0.544 179 S N 1.158 116.862 115.700 0.007 0.000 2.537 179 S HA 0.781 5.251 4.470 -0.000 0.000 0.271 179 S C -1.962 172.796 174.600 0.263 0.000 1.148 179 S CA -0.663 57.650 58.200 0.188 0.000 0.868 179 S CB 0.662 63.935 63.200 0.122 0.000 1.115 179 S HN 0.613 nan 8.310 nan 0.000 0.461 180 L N 0.404 121.811 121.223 0.306 0.000 2.720 180 L HA 0.911 5.251 4.340 -0.000 0.000 0.261 180 L C -0.952 176.055 176.870 0.229 0.000 1.046 180 L CA -0.558 54.440 54.840 0.263 0.000 0.886 180 L CB 1.328 43.569 42.059 0.304 0.000 1.493 180 L HN 0.413 nan 8.230 nan 0.000 0.407 181 S N 0.068 115.927 115.700 0.265 0.000 2.500 181 S HA 0.782 5.252 4.470 -0.000 0.000 0.301 181 S C -0.827 174.020 174.600 0.412 0.000 1.092 181 S CA -0.552 57.821 58.200 0.289 0.000 1.030 181 S CB 1.614 64.940 63.200 0.209 0.000 1.031 181 S HN 0.823 nan 8.310 nan 0.000 0.483 182 S N 1.977 117.888 115.700 0.351 0.000 2.472 182 S HA 0.804 5.273 4.470 -0.000 0.000 0.303 182 S C -0.978 173.911 174.600 0.482 0.000 1.099 182 S CA -0.444 58.002 58.200 0.411 0.000 1.077 182 S CB 0.685 64.115 63.200 0.383 0.000 1.031 182 S HN 0.489 nan 8.310 nan 0.000 0.487 183 V N 4.348 124.482 119.914 0.367 0.000 2.841 183 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 183 V C -0.853 175.188 176.094 -0.088 0.000 1.090 183 V CA -0.595 61.819 62.300 0.191 0.000 0.930 183 V CB 2.123 34.126 31.823 0.299 0.000 1.014 183 V HN 0.699 nan 8.190 nan 0.000 0.425 184 V N 3.969 123.685 119.914 -0.330 0.000 2.841 184 V HA 0.779 4.898 4.120 -0.000 0.000 0.310 184 V C -0.303 175.597 176.094 -0.324 0.000 1.090 184 V CA -0.116 61.909 62.300 -0.459 0.000 0.930 184 V CB 2.811 34.095 31.823 -0.899 0.000 1.014 184 V HN 1.048 nan 8.190 nan 0.000 0.425 185 T N 4.026 118.447 114.554 -0.221 0.000 2.771 185 T HA 0.770 5.120 4.350 -0.000 0.000 0.281 185 T C -0.400 174.197 174.700 -0.172 0.000 0.982 185 T CA -0.391 61.614 62.100 -0.158 0.000 0.978 185 T CB 1.146 69.977 68.868 -0.063 0.000 0.930 185 T HN 1.299 nan 8.240 nan 0.000 0.447 186 V N -0.251 119.555 119.914 -0.180 0.000 3.074 186 V HA 0.823 4.943 4.120 -0.000 0.000 0.314 186 V C -3.111 172.943 176.094 -0.066 0.000 1.117 186 V CA -3.468 58.755 62.300 -0.128 0.000 1.014 186 V CB 1.461 33.169 31.823 -0.192 0.000 1.057 186 V HN 0.569 nan 8.190 nan 0.000 0.438 187 P HA 0.279 nan 4.420 nan 0.000 0.268 187 P C 0.696 177.995 177.300 -0.001 0.000 1.205 187 P CA 0.235 63.332 63.100 -0.006 0.000 0.771 187 P CB 0.940 32.647 31.700 0.011 0.000 0.858 188 S N 1.430 117.127 115.700 -0.005 0.000 2.382 188 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 188 S C 1.853 176.465 174.600 0.019 0.000 1.027 188 S CA 1.862 60.061 58.200 -0.000 0.000 0.991 188 S CB -0.777 62.422 63.200 -0.003 0.000 0.823 188 S HN 0.669 nan 8.310 nan 0.000 0.469 189 S N 2.194 117.907 115.700 0.021 0.000 2.423 189 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 189 S C 1.800 176.424 174.600 0.042 0.000 1.014 189 S CA 1.105 59.321 58.200 0.026 0.000 0.965 189 S CB -0.640 62.572 63.200 0.019 0.000 0.785 189 S HN 0.601 nan 8.310 nan 0.000 0.495 190 S N 1.350 117.084 115.700 0.058 0.000 2.607 190 S HA 0.257 4.727 4.470 -0.000 0.000 0.224 190 S C 1.530 176.219 174.600 0.149 0.000 0.969 190 S CA -0.014 58.239 58.200 0.089 0.000 0.927 190 S CB -0.732 62.530 63.200 0.103 0.000 0.772 190 S HN 0.477 nan 8.310 nan 0.000 0.533 191 L N 1.090 122.390 121.223 0.129 0.000 2.093 191 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 191 L C 2.832 179.781 176.870 0.131 0.000 1.085 191 L CA 1.256 56.192 54.840 0.160 0.000 0.755 191 L CB -0.968 41.139 42.059 0.079 0.000 0.904 191 L HN 0.542 nan 8.230 nan 0.000 0.435 192 G N -0.411 108.437 108.800 0.080 0.000 2.404 192 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.214 192 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.214 192 G C 1.657 176.582 174.900 0.043 0.000 1.189 192 G CA 1.163 46.296 45.100 0.056 0.000 0.789 192 G HN 0.422 nan 8.290 nan 0.000 0.533 193 T N -0.646 113.929 114.554 0.035 0.000 2.612 193 T HA -0.023 4.327 4.350 -0.000 0.000 0.259 193 T C 1.403 176.089 174.700 -0.024 0.000 1.065 193 T CA 1.144 63.248 62.100 0.008 0.000 1.167 193 T CB -0.406 68.465 68.868 0.005 0.000 0.863 193 T HN 0.282 nan 8.240 nan 0.000 0.407 194 Q N 2.683 122.453 119.800 -0.049 0.000 2.352 194 Q HA 0.299 4.639 4.340 -0.000 0.000 0.260 194 Q C -0.871 174.932 176.000 -0.328 0.000 0.976 194 Q CA 0.156 55.830 55.803 -0.216 0.000 0.881 194 Q CB 0.517 29.071 28.738 -0.307 0.000 1.235 194 Q HN 0.529 nan 8.270 nan 0.000 0.419 195 T N 3.942 118.280 114.554 -0.360 0.000 2.882 195 T HA 0.429 4.779 4.350 -0.000 0.000 0.287 195 T C -0.985 173.460 174.700 -0.424 0.000 0.992 195 T CA -0.208 61.747 62.100 -0.242 0.000 1.076 195 T CB 0.340 69.150 68.868 -0.097 0.000 0.961 195 T HN 0.413 nan 8.240 nan 0.000 0.490 196 Y N 1.528 121.900 120.300 0.120 0.000 2.332 196 Y HA 0.581 5.131 4.550 -0.000 0.000 0.326 196 Y C -0.160 175.903 175.900 0.270 0.000 0.978 196 Y CA -1.043 57.189 58.100 0.219 0.000 1.205 196 Y CB 0.960 39.541 38.460 0.201 0.000 1.131 196 Y HN 0.492 nan 8.280 nan 0.000 0.462 197 I N 3.928 124.726 120.570 0.380 0.000 2.466 197 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 197 I C -0.632 175.453 176.117 -0.054 0.000 1.026 197 I CA -0.873 60.515 61.300 0.147 0.000 1.078 197 I CB 1.333 39.365 38.000 0.053 0.000 1.249 197 I HN 0.683 nan 8.210 nan 0.000 0.429 198 c N 4.710 123.032 118.600 -0.464 0.000 2.330 198 c HA 0.561 5.131 4.570 -0.000 0.000 0.344 198 c C -0.338 173.449 174.090 -0.506 0.000 1.273 198 c CA -0.761 54.966 56.329 -1.004 0.000 1.879 198 c CB 0.238 41.805 42.510 -1.572 0.000 2.376 198 c HN 0.691 nan 8.230 nan 0.000 0.534 199 N N 3.571 122.012 118.700 -0.431 0.000 2.457 199 N HA 0.379 5.119 4.740 -0.000 0.000 0.250 199 N C -0.907 174.460 175.510 -0.239 0.000 0.982 199 N CA -0.224 52.675 53.050 -0.250 0.000 0.941 199 N CB 1.755 40.144 38.487 -0.163 0.000 1.120 199 N HN 0.661 nan 8.380 nan 0.000 0.505 200 V N 2.858 122.649 119.914 -0.205 0.000 2.347 200 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 200 V C 0.025 176.039 176.094 -0.134 0.000 1.021 200 V CA -0.778 61.410 62.300 -0.185 0.000 0.847 200 V CB 0.656 32.358 31.823 -0.203 0.000 0.990 200 V HN 0.554 nan 8.190 nan 0.000 0.444 201 N N 2.176 120.808 118.700 -0.114 0.000 2.372 201 N HA 0.435 5.175 4.740 -0.000 0.000 0.291 201 N C -0.787 174.707 175.510 -0.027 0.000 1.024 201 N CA -0.591 52.417 53.050 -0.070 0.000 0.873 201 N CB 1.143 39.589 38.487 -0.067 0.000 1.206 201 N HN 0.760 nan 8.380 nan 0.000 0.486 202 H N 3.019 122.011 119.070 -0.130 0.000 2.716 202 H HA 0.163 4.719 4.556 -0.000 0.000 0.260 202 H C 0.160 175.446 175.328 -0.070 0.000 1.280 202 H CA -0.489 55.486 56.048 -0.121 0.000 1.506 202 H CB 0.514 30.198 29.762 -0.129 0.000 1.514 202 H HN 0.530 nan 8.280 nan 0.000 0.502 203 K N 2.359 122.620 120.400 -0.231 0.000 2.044 203 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 203 K C -0.978 175.470 176.600 -0.252 0.000 1.049 203 K CA 1.005 57.175 56.287 -0.196 0.000 0.927 203 K CB -1.171 31.239 32.500 -0.150 0.000 0.713 203 K HN 0.492 nan 8.250 nan 0.000 0.443 204 P HA -0.138 nan 4.420 nan 0.000 0.217 204 P C 1.166 178.371 177.300 -0.158 0.000 1.148 204 P CA 1.725 64.634 63.100 -0.319 0.000 0.834 204 P CB -0.037 31.389 31.700 -0.456 0.000 0.783 205 S N -3.211 112.415 115.700 -0.124 0.000 2.554 205 S HA 0.172 4.642 4.470 -0.000 0.000 0.226 205 S C 0.675 175.302 174.600 0.044 0.000 0.980 205 S CA -0.069 58.176 58.200 0.074 0.000 0.939 205 S CB -1.047 62.321 63.200 0.279 0.000 0.832 205 S HN 0.030 nan 8.310 nan 0.000 0.486 206 N N 1.133 119.827 118.700 -0.010 0.000 2.725 206 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 206 N C -1.107 174.410 175.510 0.011 0.000 1.031 206 N CA 1.138 54.183 53.050 -0.008 0.000 0.720 206 N CB -1.671 36.813 38.487 -0.005 0.000 0.930 206 N HN 0.528 nan 8.380 nan 0.000 0.543 207 T N 1.251 115.822 114.554 0.028 0.000 2.856 207 T HA 0.517 4.867 4.350 -0.000 0.000 0.283 207 T C -0.481 174.219 174.700 0.000 0.000 1.008 207 T CA -0.695 61.421 62.100 0.027 0.000 0.997 207 T CB 1.927 70.832 68.868 0.062 0.000 0.992 207 T HN 0.274 nan 8.240 nan 0.000 0.454 208 K N 2.637 123.023 120.400 -0.024 0.000 2.651 208 K HA 0.480 4.800 4.320 -0.000 0.000 0.259 208 K C -1.881 174.684 176.600 -0.057 0.000 1.017 208 K CA -0.600 55.659 56.287 -0.046 0.000 0.897 208 K CB 1.764 34.238 32.500 -0.044 0.000 1.262 208 K HN 0.490 nan 8.250 nan 0.000 0.460 209 V N 2.776 122.642 119.914 -0.081 0.000 2.495 209 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 209 V C -1.519 174.513 176.094 -0.104 0.000 1.031 209 V CA -0.378 61.871 62.300 -0.085 0.000 0.871 209 V CB 1.645 33.411 31.823 -0.095 0.000 0.988 209 V HN 0.743 nan 8.190 nan 0.000 0.432 210 D N 5.099 125.448 120.400 -0.086 0.000 2.443 210 D HA 0.478 5.118 4.640 -0.000 0.000 0.221 210 D C -0.489 175.765 176.300 -0.076 0.000 1.097 210 D CA -0.053 53.891 54.000 -0.094 0.000 0.865 210 D CB 1.320 42.078 40.800 -0.069 0.000 1.034 210 D HN 0.528 nan 8.370 nan 0.000 0.511 211 K N 1.409 121.751 120.400 -0.098 0.000 2.130 211 K HA 0.377 4.697 4.320 -0.000 0.000 0.268 211 K C -0.427 176.163 176.600 -0.017 0.000 0.983 211 K CA -0.783 55.474 56.287 -0.051 0.000 0.893 211 K CB 1.085 33.553 32.500 -0.052 0.000 1.066 211 K HN 0.178 nan 8.250 nan 0.000 0.450 212 R N 3.216 123.737 120.500 0.035 0.000 2.312 212 R HA 0.344 4.684 4.340 -0.000 0.000 0.311 212 R C -1.166 175.213 176.300 0.132 0.000 1.004 212 R CA -0.576 55.576 56.100 0.088 0.000 0.902 212 R CB 0.884 31.229 30.300 0.075 0.000 1.073 212 R HN 0.384 nan 8.270 nan 0.000 0.457 213 V N 4.471 124.514 119.914 0.215 0.000 2.364 213 V HA 0.296 4.416 4.120 -0.000 0.000 0.272 213 V C 0.012 176.226 176.094 0.200 0.000 1.036 213 V CA -0.357 62.078 62.300 0.226 0.000 0.880 213 V CB 1.121 33.137 31.823 0.321 0.000 0.991 213 V HN 0.766 nan 8.190 nan 0.000 0.460 214 E N 5.458 125.743 120.200 0.141 0.000 2.234 214 E HA 0.531 4.881 4.350 -0.000 0.000 0.266 214 E C -2.467 174.187 176.600 0.089 0.000 0.877 214 E CA -1.823 54.648 56.400 0.118 0.000 0.758 214 E CB 2.423 32.180 29.700 0.095 0.000 1.170 214 E HN 0.498 nan 8.360 nan 0.000 0.415 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.133 63.100 0.056 0.000 0.800 215 P CB 0.000 31.732 31.700 0.054 0.000 0.726